標題: Investigation of Conformation-Dependent Properties of L-Phenylalanine in Neutral and Radical Cations by Using a Density Functional Taking into Account Noncovalent Interactions
作者: Baek, K. Y.
Hayashi, M.
Fujimura, Y.
Lin, S. H.
Kim, S. K.
應用化學系分子科學碩博班
Institute of Molecular science
公開日期: 22-七月-2010
摘要: Conformation-dependent properties of L-phenylalanine in neutral and radical cations have been studied by using density functional theory (DFT) with a new density functional M05-2X, which is applicable to molecular systems with nonconvalent interactions. Adiabatic and vertical ionization energies and charge distributions in the cationic conformers in addition to optimized geometrical structures for both the neutral and the cationic conformers were evaluated. These results were compared with DFT (B3LYP) results. The M05-2X results can explain the correspondence between the observed and predicted conformers without ambiguity. The possibility of conformerization of neutral conformers is indicated from the results of IRC (intrinsic reaction coordinate) profiles.
URI: http://dx.doi.org/10.1021/jp1024153
http://hdl.handle.net/11536/5134
ISSN: 1089-5639
DOI: 10.1021/jp1024153
期刊: JOURNAL OF PHYSICAL CHEMISTRY A
Volume: 114
Issue: 28
起始頁: 7583
結束頁: 7589
顯示於類別:期刊論文


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  1. 000279787300020.pdf